(1,4-dioxan-2-ylmethyl)(methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 650795
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN(CC1OCCOC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1C)CC1COCCO1
• InChI: InChI=1S/C18H24N2O3/c1-13-6-4-5-7-16(13)18-19-17(14(2)23-18)11-20(3)10-15-12-21-8-9-22-15/h4-7,15H,8-12H2,1-3H3
• InChIKey: FDJQKSWEFJEDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8693757
• LogD (pH = 7.4): 2.2953007
• Log P: 2.4700499
• 摩尔折射率: 99.8686 cm^3
• 极化性: 35.180416 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.89
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5